摘要
用密度泛函 (DFT)的B3LYP方法在 6 31++G 水平上研究了HO自由基与CO反应的微观机理 ,优化得到了反应途径上的反应物、中间体、过渡态和产物的构型 ,通过振动分析对中间体及过渡态进行了确认 .对单点用QCISD (T) /6 31++G 计算了能量 ,同时进行了零点能校正 .
The micro mechanism of the HO·+CO→H·+CO 2 has been studied by density functional theory(DFT) by the way of B3LYP method and 631++G ** level.The geometries of reactants,transition state ,intermediates and product have been optimized optimized by frequency analysis.The relative single point energies of the B3LYP/631++G * structures have been calculated with the QCISD(T)/631++G ** level.The zero points(ZEP) corrections were obtained. The results show that that the reaction of HO·+CO→H·+CO 2 is a nucleophilic reaction.
出处
《西南师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2002年第4期546-548,共3页
Journal of Southwest China Normal University(Natural Science Edition)
